element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 10:56:50 -135.971294 1.971091 BFGS: 1 10:56:51 -136.452293 1.964894 BFGS: 2 10:56:51 -137.123189 1.982310 BFGS: 3 10:56:51 -137.643812 1.986205 BFGS: 4 10:56:51 -138.050218 1.938617 BFGS: 5 10:56:51 -138.359323 1.824200 BFGS: 6 10:56:51 -138.589653 1.645240 BFGS: 7 10:56:51 -138.779346 1.451196 BFGS: 8 10:56:51 -138.959190 1.266583 BFGS: 9 10:56:51 -139.134066 1.224627 BFGS: 10 10:56:51 -139.300251 1.129671 BFGS: 11 10:56:51 -139.451528 0.962656 BFGS: 12 10:56:52 -139.581828 0.755639 BFGS: 13 10:56:52 -139.690793 0.772478 BFGS: 14 10:56:52 -139.780894 0.933543 BFGS: 15 10:56:52 -139.857078 1.069132 BFGS: 16 10:56:52 -139.923805 1.183106 BFGS: 17 10:56:52 -139.984685 1.278576 BFGS: 18 10:56:52 -140.042728 1.357704 BFGS: 19 10:56:52 -140.100255 1.420744 BFGS: 20 10:56:52 -140.159220 1.465266 BFGS: 21 10:56:52 -140.219739 1.498138 BFGS: 22 10:56:52 -140.281850 1.521031 BFGS: 23 10:56:53 -140.345436 1.535081 BFGS: 24 10:56:53 -140.410612 1.541591 BFGS: 25 10:56:53 -140.477148 1.542927 BFGS: 26 10:56:53 -140.544719 1.540672 BFGS: 27 10:56:53 -140.613131 1.535856 BFGS: 28 10:56:53 -140.682061 1.530828 BFGS: 29 10:56:53 -140.751515 1.527405 BFGS: 30 10:56:53 -140.821582 1.525663 BFGS: 31 10:56:53 -140.892414 1.520757 BFGS: 32 10:56:53 -140.968666 1.504224 BFGS: 33 10:56:54 -141.061518 1.473412 BFGS: 34 10:56:54 -141.177175 1.433820 BFGS: 35 10:56:54 -141.317298 1.393016 BFGS: 36 10:56:54 -141.473363 1.358011 BFGS: 37 10:56:54 -141.637740 1.329479 BFGS: 38 10:56:54 -141.810128 1.304884 BFGS: 39 10:56:54 -141.990128 1.302549 BFGS: 40 10:56:54 -142.163072 1.340807 BFGS: 41 10:56:55 -142.333732 1.352306 BFGS: 42 10:56:55 -142.491171 1.465546 BFGS: 43 10:56:55 -142.628424 1.411576 BFGS: 44 10:56:55 -142.731594 1.289149 BFGS: 45 10:56:55 -142.819618 1.161676 BFGS: 46 10:56:55 -142.901582 1.022415 BFGS: 47 10:56:55 -142.979294 0.876779 BFGS: 48 10:56:55 -143.050617 0.721796 BFGS: 49 10:56:55 -143.113241 0.556326 BFGS: 50 10:56:55 -143.164728 0.378393 BFGS: 51 10:56:55 -143.202213 0.209982 BFGS: 52 10:56:56 -143.221281 0.069549 BFGS: 53 10:56:56 -143.223519 0.054883 BFGS: 54 10:56:56 -143.225191 0.041098 BFGS: 55 10:56:56 -143.225569 0.030006 BFGS: 56 10:56:56 -143.226305 0.033683 BFGS: 57 10:56:56 -143.226997 0.039080 BFGS: 58 10:56:56 -143.227749 0.046094 BFGS: 59 10:56:56 -143.228412 0.047235 BFGS: 60 10:56:56 -143.229286 0.044581 BFGS: 61 10:56:57 -143.230464 0.058490 BFGS: 62 10:56:57 -143.231867 0.079871 BFGS: 63 10:56:57 -143.233176 0.087924 BFGS: 64 10:56:57 -143.234778 0.078587 BFGS: 65 10:56:57 -143.237698 0.091066 BFGS: 66 10:56:57 -143.240823 0.099475 BFGS: 67 10:56:57 -143.255178 0.123936 BFGS: 68 10:56:57 -143.294466 0.276049 BFGS: 69 10:56:57 -143.378333 0.498669 BFGS: 70 10:56:57 -143.520233 0.749713 BFGS: 71 10:56:58 -143.730389 1.015283 BFGS: 72 10:56:58 -144.028043 1.311674 BFGS: 73 10:56:58 -144.420471 1.489307 BFGS: 74 10:56:58 -144.883568 1.555187 BFGS: 75 10:56:58 -145.380503 1.635620 BFGS: 76 10:56:58 -146.050143 1.891005 BFGS: 77 10:56:58 -146.946026 2.251679 BFGS: 78 10:56:58 -147.757650 2.330683 BFGS: 79 10:56:58 -148.169750 2.260842 BFGS: 80 10:56:58 -148.494648 2.242405 BFGS: 81 10:56:58 -148.800387 2.233845 BFGS: 82 10:56:59 -149.100409 2.230910 BFGS: 83 10:56:59 -149.401794 2.232395 BFGS: 84 10:56:59 -149.709351 2.237481 BFGS: 85 10:56:59 -150.026466 2.242849 BFGS: 86 10:56:59 -150.347105 2.134279 BFGS: 87 10:56:59 -150.630794 2.043401 BFGS: 88 10:56:59 -150.910707 1.953954 BFGS: 89 10:56:59 -151.193077 1.858275 BFGS: 90 10:56:59 -151.461168 1.761601 BFGS: 91 10:56:59 -151.730077 1.652786 BFGS: 92 10:56:59 -151.997079 1.523850 BFGS: 93 10:56:59 -152.260564 1.364093 BFGS: 94 10:57:00 -152.518720 1.186934 BFGS: 95 10:57:00 -152.763782 1.012303 BFGS: 96 10:57:00 -152.997486 1.193696 BFGS: 97 10:57:00 -153.223985 1.358848 BFGS: 98 10:57:00 -153.478460 1.499561 BFGS: 99 10:57:00 -153.789232 1.591656 BFGS: 100 10:57:00 -154.113405 1.629770 BFGS: 101 10:57:00 -154.463147 1.662721 BFGS: 102 10:57:00 -154.841592 1.707448 BFGS: 103 10:57:00 -155.158171 1.737574 BFGS: 104 10:57:00 -155.404563 1.739692 BFGS: 105 10:57:00 -155.623715 1.722241 BFGS: 106 10:57:01 -155.819489 1.692703 BFGS: 107 10:57:01 -155.984941 1.653904 BFGS: 108 10:57:01 -156.131669 1.612165 BFGS: 109 10:57:01 -156.258849 1.573084 BFGS: 110 10:57:01 -156.371760 1.533786 BFGS: 111 10:57:01 -156.467704 1.496243 BFGS: 112 10:57:01 -156.553367 1.465930 BFGS: 113 10:57:01 -156.633181 1.445730 BFGS: 114 10:57:01 -156.713957 1.436784 BFGS: 115 10:57:01 -156.796789 1.438405 BFGS: 116 10:57:01 -156.878150 1.449350 BFGS: 117 10:57:01 -156.953996 1.468410 BFGS: 118 10:57:01 -157.018103 1.493248 BFGS: 119 10:57:02 -157.065446 1.517010 BFGS: 120 10:57:02 -157.108907 1.519184 BFGS: 121 10:57:02 -157.150117 1.493211 BFGS: 122 10:57:02 -157.194467 1.413991 BFGS: 123 10:57:02 -157.208097 1.349680 BFGS: 124 10:57:02 -157.214772 1.289721 BFGS: 125 10:57:02 -157.217594 1.251556 BFGS: 126 10:57:02 -157.219224 1.216813 BFGS: 127 10:57:02 -157.220206 1.202276 BFGS: 128 10:57:02 -157.222052 1.192038 BFGS: 129 10:57:02 -157.223795 1.206267 BFGS: 130 10:57:03 -157.225393 1.246533 BFGS: 131 10:57:03 -157.226086 1.281360 BFGS: 132 10:57:03 -157.226374 1.300487 BFGS: 133 10:57:03 -157.226509 1.311375 BFGS: 134 10:57:03 -157.226565 1.316746 BFGS: 135 10:57:03 -157.226587 1.319954 BFGS: 136 10:57:03 -157.226595 1.321194 BFGS: 137 10:57:03 -157.226599 1.322521 BFGS: 138 10:57:03 -157.226600 1.322651 BFGS: 139 10:57:04 -157.226613 1.323504 BFGS: 140 10:57:04 -157.226637 1.324325 BFGS: 141 10:57:04 -157.226708 1.325770 BFGS: 142 10:57:04 -157.226883 1.327823 BFGS: 143 10:57:04 -157.227352 1.330961 BFGS: 144 10:57:04 -157.228570 1.335409 BFGS: 145 10:57:04 -157.231767 1.341098 BFGS: 146 10:57:04 -157.240079 1.346292 BFGS: 147 10:57:04 -157.261541 1.345436 BFGS: 148 10:57:04 -157.315356 1.327080 BFGS: 149 10:57:05 -157.371139 1.297104 BFGS: 150 10:57:05 -157.429376 1.262732 BFGS: 151 10:57:05 -157.489951 1.225312 BFGS: 152 10:57:05 -157.552707 1.184951 BFGS: 153 10:57:05 -157.617025 1.141899 BFGS: 154 10:57:05 -157.681929 1.096728 BFGS: 155 10:57:05 -157.746849 1.049967 BFGS: 156 10:57:05 -157.811227 1.001974 BFGS: 157 10:57:05 -157.874727 0.952543 BFGS: 158 10:57:05 -157.936956 0.901070 BFGS: 159 10:57:05 -157.997033 0.846307 BFGS: 160 10:57:06 -158.053672 0.788150 BFGS: 161 10:57:06 -158.106425 0.726621 BFGS: 162 10:57:06 -158.154929 0.661889 BFGS: 163 10:57:06 -158.198902 0.594210 BFGS: 164 10:57:06 -158.238104 0.523761 BFGS: 165 10:57:06 -158.272296 0.450557 BFGS: 166 10:57:06 -158.301204 0.375018 BFGS: 167 10:57:06 -158.324685 0.297621 BFGS: 168 10:57:06 -158.342149 0.219316 BFGS: 169 10:57:06 -158.353694 0.141332 BFGS: 170 10:57:06 -158.360266 0.061176 BFGS: 171 10:57:06 -158.361763 0.004512 BFGS: 172 10:57:07 -158.361785 0.002323 BFGS: 173 10:57:07 -158.361795 0.000670 BFGS: 174 10:57:07 -158.361796 0.000167 BFGS: 175 10:57:07 -158.361796 0.000059 BFGS: 176 10:57:07 -158.361796 0.000020 BFGS: 177 10:57:07 -158.361796 0.000013 BFGS: 178 10:57:07 -158.361796 0.000003 BFGS: 179 10:57:07 -158.361796 0.000000 BFGS: 180 10:57:07 -158.361796 0.000000 BFGS: 181 10:57:07 -158.361796 0.000000 Minimization converged after 181 steps. Maximum force component: 1.0387623304651124e-09 eV/Angstrom Maximum stress component: 1.1182431099980828e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.13897192e-01 6.13897192e-01 0.00000000e+00] [3.86102808e-01 3.86102808e-01 0.00000000e+00] [8.86102808e-01 1.13897192e-01 5.00000000e-01] [1.13897192e-01 8.86102808e-01 5.00000000e-01] [7.63205389e-02 2.79663061e-01 0.00000000e+00] [9.23679461e-01 7.20336939e-01 0.00000000e+00] [2.20336939e-01 5.76320539e-01 5.00000000e-01] [7.79663061e-01 4.23679461e-01 5.00000000e-01] [4.23679461e-01 7.79663061e-01 5.00000000e-01] [5.76320539e-01 2.20336939e-01 5.00000000e-01] [2.79663061e-01 7.63205389e-02 4.66680081e-33] [7.20336939e-01 9.23679461e-01 0.00000000e+00] [8.37909348e-01 4.28985622e-01 0.00000000e+00] [1.62090652e-01 5.71014378e-01 8.16690142e-33] [7.10143784e-02 3.37909348e-01 5.00000000e-01] [9.28985622e-01 6.62090652e-01 5.00000000e-01] [6.62090652e-01 9.28985622e-01 5.00000000e-01] [3.37909348e-01 7.10143784e-02 5.00000000e-01] [4.28985622e-01 8.37909348e-01 0.00000000e+00] [5.71014378e-01 1.62090652e-01 3.82094316e-32]] cellpar = Cell([[9.405529512114192, -3.6887593493430516e-35, 2.549089967430104e-31], [-1.985255638555737e-36, 9.405529512114223, 5.221334231617237e-17], [-4.1473311891948165e-33, 2.267725356815857e-17, 5.282398860822727]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03876233e-09 -1.03876233e-09 -5.76652841e-27] [ 1.03876233e-09 1.03876233e-09 5.76652841e-27] [ 1.03876233e-09 -1.03876233e-09 -5.76652841e-27] [-1.03876233e-09 1.03876233e-09 5.76652841e-27] [ 1.71079667e-10 -7.67869768e-10 -4.26271025e-27] [-1.71079667e-10 7.67869768e-10 4.26271025e-27] [ 7.67869768e-10 1.71079667e-10 9.49722308e-28] [-7.67869768e-10 -1.71079667e-10 -9.49722308e-28] [-1.71079667e-10 -7.67869768e-10 -4.26271025e-27] [ 1.71079667e-10 7.67869768e-10 4.26271025e-27] [-7.67869768e-10 1.71079667e-10 9.49722308e-28] [ 7.67869768e-10 -1.71079667e-10 -9.49730446e-28] [-1.28921593e-10 1.66072004e-10 9.21923046e-28] [ 1.28921593e-10 -1.66072004e-10 -9.21857935e-28] [-1.66072004e-10 -1.28921593e-10 -7.15688284e-28] [ 1.66072004e-10 1.28921593e-10 7.15753395e-28] [ 1.28921593e-10 1.66072004e-10 9.21809102e-28] [-1.28921593e-10 -1.66072004e-10 -9.21955601e-28] [ 1.66072004e-10 -1.28921593e-10 -7.15720840e-28] [-1.66072004e-10 1.28921593e-10 7.15655729e-28]] stress = [-1.11824311e-10 -1.11824311e-10 -4.48632332e-11 3.63598477e-26 -7.66855498e-44 -1.80706256e-59] energy per atom = -7.198263436279799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0